N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H9BrClN7 — CID 62863723

IUPACN-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCc2ccccc2Br)nc(-n2cncn2)n1
InChIInChI=1S/C12H9BrClN7/c13-9-4-2-1-3-8(9)5-16-11-18-10(14)19-12(20-11)21-7-15-6-17-21/h1-4,6-7H,5H2,(H,16,18,19,20)
InChIKeyUGCPFSPIUGOIOL-UHFFFAOYSA-N
MW366.61 g/mol
LogP2.48
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 62863723) has the molecular formula C12H9BrClN7 and a molecular weight of 366.61 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID62863723
Molecular FormulaC12H9BrClN7
Molecular Weight366.61 g/mol
Exact Mass364.98
IUPAC NameN-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCc2ccccc2Br)nc(-n2cncn2)n1
InChIInChI=1S/C12H9BrClN7/c13-9-4-2-1-3-8(9)5-16-11-18-10(14)19-12(20-11)21-7-15-6-17-21/h1-4,6-7H,5H2,(H,16,18,19,20)
InChIKeyUGCPFSPIUGOIOL-UHFFFAOYSA-N
XLogP2.48
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863026
4-chloro-N-(2-chloroprop-2-enyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195533
N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106194914
4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63959659
2-N-[(2-fluorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80772989
4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 113466848
4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
4-chloro-N-[(5-methylpyrazin-2-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62865224
4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106375611
4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195902
4-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 79234521
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 62864023

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 62863723) is N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is Clc1nc(NCc2ccccc2Br)nc(-n2cncn2)n1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is UGCPFSPIUGOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN7/c13-9-4-2-1-3-8(9)5-16-11-18-10(14)19-12(20-11)21-7-15-6-17-21/h1-4,6-7H,5H2,(H,16,18,19,20).
What are the key properties of N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 366.61 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62863723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).